PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity
1,016 Commits 30 Branches 18 Tags 61 MiB
5c821e525d
Commit Graph

1016 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Kevin Gasperich
5c821e525d ezfio fix 2020-08-03 13:02:51 -05:00
Kevin Gasperich
16de379562 fixed directory name in EZFIO tarball 2020-08-03 12:15:53 -05:00
Kevin Gasperich
8ba67e0169
updated ezfio 2020-07-31 18:19:58 -05:00
Kevin Gasperich
288c91d51d
Merge pull request #122 from kgasperich/dev-real-kpts 2020-07-29 17:37:34 -05:00
Kevin Gasperich
5dd0a1c9bd fix for bytes/string conversion 2020-07-29 17:36:28 -05:00
Kevin Gasperich
ff9760b136 fixed wrong type 2020-07-29 14:12:38 -05:00
Kevin Gasperich
a982101a7f fixed (unused?) complex lowdin coef 2020-07-29 14:10:05 -05:00
Kevin Gasperich
bd076b62a4 updated pyscf converter 2020-07-29 14:07:03 -05:00
Kevin Gasperich
6512d3827f e_scf printing now works for kpts 2020-07-29 14:04:16 -05:00
Kevin Gasperich
263041384e
Merge pull request #121 from kgasperich/dev-real-kpts 2020-07-29 12:27:23 -05:00
Kevin Gasperich
afdc1a9205 added cleaner pyscf h5 converter 2020-07-29 12:14:14 -05:00
Kevin Gasperich
239c581073 pyscf converter for molecules 2020-07-29 11:38:55 -05:00
Kevin Gasperich
3806554438 d/f/g/h mo coef correct in pyscf converter for molecules 2020-07-27 15:21:30 -05:00
Kevin Gasperich
418c30c2ec
Merge pull request #120 from kgasperich/dev-real-kpts 
Merge dev real kpts
 2020-07-14 19:23:01 -05:00
Kevin Gasperich
50bc4b94fc fixed bug in hij from fock for singles 2020-07-14 18:00:14 -05:00
Kevin Gasperich
4d9299ad7c testing for real kpts; not clean 2020-07-13 18:24:37 -05:00
Kevin Gasperich
75dbda613a cleaner k-point orbital indexing 2020-07-13 10:52:09 -05:00
Kevin Gasperich
660db8abfd real davidson guess for complex 2020-07-10 14:08:30 -05:00
Kevin Gasperich
c8f7f7b037 complex print_hamiltonian 2020-07-10 14:07:53 -05:00
Kevin Gasperich
46fcc0116f complex diagonalize_h 2020-07-10 14:07:30 -05:00
Kevin Gasperich
4349e13c93 minor change in handling of calls to diagonalize_ci 2020-07-10 14:06:39 -05:00
Kevin Gasperich
45b65508d1
Merge pull request #118 from kgasperich/dev-kpts 
merge dev
 2020-07-07 15:26:21 -05:00
Kevin Gasperich
14c6eaeb74 fix kpt range and remove printing in cisd 2020-07-06 16:10:44 -05:00
Kevin Gasperich
2e2c403b16 starting cisd complex 2020-07-02 15:02:22 -05:00
Kevin Gasperich
9e0e696e69 cis kpts fix 2020-07-02 12:12:29 -05:00
Kevin Gasperich
f71086571b CIS kpts 2020-07-02 10:48:20 -05:00
Kevin Gasperich
5d0a54d30b separate CIS for kpts 2020-07-02 10:46:52 -05:00
Kevin Gasperich
d2dc64c422 complex cis and cisd 2020-07-01 13:20:35 -05:00
Kevin Gasperich
10bcd38c45 complex print_energy 2020-07-01 13:07:09 -05:00
Kevin Gasperich
6a4659bc10 placeholder to prevent warning about out values not assigned 2020-07-01 13:06:24 -05:00
Kevin Gasperich
cffb5cd7f6 set default nuclei/is_complex in converter 2020-06-24 16:00:37 -05:00
Kevin Gasperich
9242555008 conditional in selection for mo_num_per_kpt 2020-06-23 16:44:20 -05:00
Kevin Gasperich
008fc4be2b fixed byte vs str handling in converter 2020-06-23 13:09:26 -05:00
Kevin Gasperich
1b298d083d added lin_dep_cutoff in complex calls 2020-06-23 11:11:36 -05:00
Kevin Gasperich
83ecf1ee2e modifications for kpts 
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
 2020-06-22 10:51:33 -05:00
Kevin Gasperich
7ae3ab4379 cleaning after dev merge 2020-06-17 13:16:00 -05:00
Kevin Gasperich
7b62b1be2e
Merge pull request #8 from kgasperich/dev 2020-06-16 10:40:17 -05:00
Kevin Gasperich
464a6d70c4 resolved dev kpts merge 2020-06-16 10:38:27 -05:00
Kevin Gasperich
97b20c71c9
Merge pull request #6 from QuantumPackage/dev 
Dev
 2020-06-15 14:58:38 -05:00
Anthony Scemama
ebf49ce789 Fixed bug in deterministic PT2 for buffer size 2020-06-13 00:05:11 +02:00
Anthony Scemama
b4bbd01574 Fixed determinstic PT2 2020-06-12 23:45:23 +02:00
Kevin Gasperich
c94ec826cc
fixed transformation (#116) 
smaller three to four index transformation

* minor fix

* fixed integral transformation; added complex fcidump; fixed kpts bitmasks
 2020-06-11 13:48:55 -05:00
Kevin Gasperich
d3286b7e49 remove green from base (untested) 2020-06-11 13:45:24 -05:00
Kevin Gasperich
35773160b0
Merge pull request #4 from kgasperich/features_green 
fixed transformation
 2020-06-11 13:42:50 -05:00
Kevin Gasperich
0899ab1bc6
Merge branch 'features_kpts' into features_green 2020-06-11 13:37:31 -05:00
Kevin Gasperich
335386fa78 fixed integral transformation; added complex fcidump; fixed kpts bitmasks 2020-06-11 13:32:24 -05:00
Anthony Scemama
652486336e Added ZaPa-NR basis sets 2020-06-05 17:04:01 +02:00
Anthony Scemama
ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
Kevin Gasperich
fee0ae8680 better mo transformation 2020-06-04 10:36:55 -05:00
Kevin Gasperich
1c14b837c2 int type 2020-06-04 10:36:55 -05:00